(5S,6R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
| Internal ID | cf2fb091-8e17-407b-987d-e8e641061926 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | (5S,6R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16Br4N2O6/c1-29-15-10(21)4-18(16(27)13(15)22)5-11(24-30-18)17(28)23-6-12(25)7-2-8(19)14(26)9(20)3-7/h2-4,12,16,25-27H,5-6H2,1H3,(H,23,28)/t12?,16-,18+/m0/s1 |
| InChI Key | CEOWCDRCPWSIPW-IQHYPMEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16Br4N2O6 |
| Molecular Weight | 675.90 g/mol |
| Exact Mass | 675.77009 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5S,6R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/8b447050-85dc-11ee-b6c5-d192043add8f.jpg "2D Structure of (5S,6R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5814 | 58.14% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7480 | 74.80% |
| P-glycoprotein inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein substrate | + | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.7406 | 74.06% |
| CYP2C9 inhibition | - | 0.6787 | 67.87% |
| CYP2C19 inhibition | - | 0.5545 | 55.45% |
| CYP2D6 inhibition | - | 0.8209 | 82.09% |
| CYP1A2 inhibition | - | 0.5540 | 55.40% |
| CYP2C8 inhibition | + | 0.5059 | 50.59% |
| CYP inhibitory promiscuity | + | 0.5643 | 56.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6810 | 68.10% |
| Carcinogenicity (trinary) | Non-required | 0.4987 | 49.87% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3815 | 38.15% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6671 | 66.71% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8449 | 84.49% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | + | 0.6848 | 68.48% |
| Androgen receptor binding | + | 0.5525 | 55.25% |
| Thyroid receptor binding | + | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.6994 | 69.94% |
| Aromatase binding | + | 0.5874 | 58.74% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8010 | 80.10% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.40% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.58% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.73% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.37% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 89.03% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.51% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.07% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.42% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.85% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.12% | 90.71% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.96% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.13% | 89.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.81% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.51% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.23% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10032461 |
| LOTUS | LTS0099460 |
| wikiData | Q104955921 |